4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate

C26H16N4O8S-2 — CID 7035544

IUPAC4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3)cc2)c1
InChIInChI=1S/C26H18N4O8S/c31-25-11-5-21(29(33)34)13-17(25)15-27-19-1-7-23(8-2-19)39(37,38)24-9-3-20(4-10-24)28-16-18-14-22(30(35)36)6-12-26(18)32/h1-16,31-32H/p-2/b27-15+,28-16+
InChIKeyOJGRTENDRSDOTJ-DPCVLPDWSA-L
MW544.50 g/mol
LogP3.98
Rot. Bonds8

About 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate

4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate (PubChem CID 7035544) has the molecular formula C26H16N4O8S-2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
PubChem CID7035544
Molecular FormulaC26H16N4O8S-2
Molecular Weight544.50 g/mol
Exact Mass544.07
IUPAC Name4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3)cc2)c1
InChIInChI=1S/C26H18N4O8S/c31-25-11-5-21(29(33)34)13-17(25)15-27-19-1-7-23(8-2-19)39(37,38)24-9-3-20(4-10-24)28-16-18-14-22(30(35)36)6-12-26(18)32/h1-16,31-32H/p-2/b27-15+,28-16+
InChIKeyOJGRTENDRSDOTJ-DPCVLPDWSA-L
XLogP3.98
TPSA191.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
CID 7637601
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate
CID 7666863
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
2-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine
CID 3760612
1-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)methanimine
CID 792316
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate?
The IUPAC name of 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate (CID 7035544) is 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate.
What is the SMILES notation for 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate?
The canonical SMILES for 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3)cc2)c1.
What is the InChIKey of 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate?
The InChIKey is OJGRTENDRSDOTJ-DPCVLPDWSA-L. The full InChI is InChI=1S/C26H18N4O8S/c31-25-11-5-21(29(33)34)13-17(25)15-27-19-1-7-23(8-2-19)39(37,38)24-9-3-20(4-10-24)28-16-18-14-22(30(35)36)6-12-26(18)32/h1-16,31-32H/p-2/b27-15+,28-16+.
What are the key properties of 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate?
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate has a molecular weight of 544.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate is sourced from PubChem (CID 7035544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).